Spectrum VF-NPL-QTOF007911 for GRISEOFULVIN

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
DDUHZTYCFQRHIY-RBHXEPJQSA-N
C17H17ClO6
352.071365944
O=C1C=C(OC)C2(OC=3C(Cl)=C(OC)C=C(OC)C3C2=O)C(C)C1
InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
20 V
NP_C1_207
4.96 minutes
1.8660452489884922
0.6229012069809252
353.0781
[M+H]+
3.500483320751791 ppm
-0.0012359439999727329 Da